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Structural Stability and Emergent Phases in Oxygen Deficient Complex Transition Metal Oxides

Title: Structural Stability and Emergent Phases in Oxygen Deficient Complex Transition Metal Oxides.
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Name(s): Ghosh, Soham S., author
Manousakis, Efstratios, professor directing dissertation
Shatruk, Mykhailo, university representative
Bonesteel, N. E., committee member
Roberts, Winston, committee member
Van Winkle, David, committee member
Flaherty, Francis A., committee member
Florida State University, degree granting institution
College of Arts and Sciences, degree granting college
Department of Physics, degree granting department
Type of Resource: text
Genre: Text
Doctoral Thesis
Issuance: monographic
Date Issued: 2017
Publisher: Florida State University
Place of Publication: Tallahassee, Florida
Physical Form: computer
online resource
Extent: 1 online resource (114 pages)
Language(s): English
Abstract/Description: This dissertation is a theoretical and computational examination of structural, electronic and magnetic properties of complex transition metal oxide structures. Our work is motivated by experimental observations that transition metal oxides manifest novel properties at surfaces and interfaces that are absent in bulk, and that there exist competing ground states driven by off-stoichiometry, oxygen vacancy and reduction of symmetry. We examine these properties using density functional theory (DFT) within the spin-generalized gradient approximation (Spin-GGA) along with the application of a Hubbard U (GGA + U). We present our detailed results for the following systems: oxygen deficient strontium titanate surface, strontium ruthenate interfaced with ruthenium metal inclusions, and ytterbium titanate with Yb "stuffing". In the course of our work, we cover materials with 3d, 4d and 4f band characters, each of which have different band masses, electron-electron correlations and spin-orbit coupling (SOC) strength. We investigate the role of surface termination, oxygen vacancy doping and cation "stuffing" defects in these metal-oxides and show the emergence of novel properties consistent with experimentally acquired information and possible applications. We conclude by presenting implications for further work.
Identifier: FSU_SUMMER2017_Ghosh_fsu_0071E_13962 (IID)
Submitted Note: A Dissertation submitted to the Department of Physics in partial fulfillment of the requirements for the degree of Doctor of Philosophy.
Degree Awarded: Summer Semester 2017.
Date of Defense: June 15, 2017.
Keywords: correlations, defects, DFT, heterostructures, physics, surfaces
Bibliography Note: Includes bibliographical references.
Advisory Committee: Efstratios Manousakis, Professor Directing Dissertation; Michael Shatruk, University Representative; Nicholas E. Bonesteel, Committee Member; Winston Roberts, Committee Member; David Van Winkle, Committee Member; Francis A. Flaherty, Committee Member.
Subject(s): Physics
Quantum theory
Condensed matter
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_SUMMER2017_Ghosh_fsu_0071E_13962
Owner Institution: FSU

Choose the citation style.
Ghosh, S. S. (2017). Structural Stability and Emergent Phases in Oxygen Deficient Complex Transition Metal Oxides. Retrieved from http://purl.flvc.org/fsu/fd/FSU_SUMMER2017_Ghosh_fsu_0071E_13962